TY - JOUR
T1 - Volumetric behavior and solution microstructure of methanol-water mixture in sub- and supercritical state via density measurement and MD simulation
AU - Ono, Takumi
AU - Kobayashi, Shunsuke
AU - Hoshina, Taka aki
AU - Sato, Yoshiyuki
AU - Inomata, Hiroshi
N1 - Funding Information:
This work was supported by Tohoku university Global Center of Excellence (GCOE) Program .
PY - 2011/3/15
Y1 - 2011/3/15
N2 - Densities of methanol-water mixtures at 350°C and 20-35MPa were measured with a laser-doppler vibrating densimeter. Excess molar volumes of methanol-water mixtures changed from negative to positive as methanol composition increased from Xm=0 to Xm=1. The composition dependence of the aqueous solution at high temperature and pressure was investigated from the microscopic viewpoint using molecular dynamics calculations. Characteristic changes, which imply that intermolecular interactions change from relatively attractive to relatively repulsive, were observed in the trends of the radial distribution function, internal energy and self-diffusion coefficients are corresponding to volumetric behavior.
AB - Densities of methanol-water mixtures at 350°C and 20-35MPa were measured with a laser-doppler vibrating densimeter. Excess molar volumes of methanol-water mixtures changed from negative to positive as methanol composition increased from Xm=0 to Xm=1. The composition dependence of the aqueous solution at high temperature and pressure was investigated from the microscopic viewpoint using molecular dynamics calculations. Characteristic changes, which imply that intermolecular interactions change from relatively attractive to relatively repulsive, were observed in the trends of the radial distribution function, internal energy and self-diffusion coefficients are corresponding to volumetric behavior.
KW - Alcohol
KW - Molecular dynamics simulation
KW - Supercritical
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U2 - 10.1016/j.fluid.2010.10.005
DO - 10.1016/j.fluid.2010.10.005
M3 - Article
AN - SCOPUS:79952243548
VL - 302
SP - 55
EP - 59
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
IS - 1-2
ER -